3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide

C17H17FN2O4 — CID 52696119

IUPAC3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
SMILESCc1cccc(C)c1OCCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H17FN2O4/c1-11-4-3-5-12(2)17(11)24-9-8-16(21)19-15-10-13(20(22)23)6-7-14(15)18/h3-7,10H,8-9H2,1-2H3,(H,19,21)
InChIKeyJVCCFUWTCLNJJW-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.76
Rot. Bonds6

About 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide

3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide (PubChem CID 52696119) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
PubChem CID52696119
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
SMILESCc1cccc(C)c1OCCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H17FN2O4/c1-11-4-3-5-12(2)17(11)24-9-8-16(21)19-15-10-13(20(22)23)6-7-14(15)18/h3-7,10H,8-9H2,1-2H3,(H,19,21)
InChIKeyJVCCFUWTCLNJJW-UHFFFAOYSA-N
XLogP3.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N-(2-fluoro-5-nitrophenyl)-4-naphthalen-1-yloxybutanamide
CID 60528261
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
N-(2-fluoro-5-nitrophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 55462318
2-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 80710679
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
N-(2-fluoro-5-nitrophenyl)-4-phenylbutanamide
CID 1121904
3-(3,5-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 134044495
N-(2,5-difluorophenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 2711364
2-(3-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7818423

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide?
The IUPAC name of 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide (CID 52696119) is 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide is Cc1cccc(C)c1OCCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide?
The InChIKey is JVCCFUWTCLNJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-11-4-3-5-12(2)17(11)24-9-8-16(21)19-15-10-13(20(22)23)6-7-14(15)18/h3-7,10H,8-9H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide?
3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide has a molecular weight of 332.33 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide is sourced from PubChem (CID 52696119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).